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| - N-Acylamidine Palladium(II) Complexes. Synthesis, Structures,and Catalytic Activity for Suzuki−Miyaura Cross-CouplingReactions: Experiments and DFT Calculations
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| - N-Acylamidines 2 are easily prepared by acylation of amidines 1. Upon treatment withPdCl2(PhCN)2, they form 2:1 PdCl2 complexes 3 with trans configuration, acting as monodentateligands via the nitrogen atom remote from the carbonyl group. The structures of the complexes3a−c in the solid state were obtained by X-ray crystallography. As studied by DFT calculations on2:1 model complexes, many isomeric structures 6 with different conformations and configurationsare associated with local minima on the energy hyperface within an energy range of 4 kcal/mol.The complexes 3 show very high catalytic activity in Suzuki−Miyaura cross-coupling reactions,either as isolated crystals or prepared in situ without isolation.
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